GENERAL INFO

Title: 000246778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.961254957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8966 -0.8115 0.0993 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1078 -61.0460 -69.9933 -1.6755 1.8687 0.7553

JOB |

Energies

Energy Value Units
SCF Done: -442.961246568 Eh
Zero-point correction 0.202773 Eh
Thermal correction to Energy 0.213797 Eh
Thermal correction to Enthalpy 0.214741 Eh
Thermal correction to Gibbs Free Energy 0.164929 Eh
Sum of electronic and zero-point Energies -442.758473 Eh
Sum of electronic and thermal Energies -442.747449 Eh
Sum of electronic and thermal Enthalpies -442.746505 Eh
Sum of electronic and thermal Free Energies -442.796317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8950 0.8029 0.1728 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5096 -61.0504 -70.0051 -1.4144 -2.0280 -0.2028

Report data Creative Commons License
This HTML file Creative Commons License